CGP 64213   Click here for help

GtoPdb Ligand ID: 1073

Synonyms: CGP-64213 | CGP64213
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 17
Topological polar surface area 166
Molecular weight 646.13
XLogP 3.34
No. Lipinski's rules broken 2
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Canonical SMILES O=C(CCc1ccc(c(c1)I)O)NCCCCCP(=O)(CC(CNC(c1cccc(c1)C(=O)O)C)O)O
Isomeric SMILES O=C(CCc1ccc(c(c1)I)O)NCCCCCP(=O)(C[C@H](CN[C@@H](c1cccc(c1)C(=O)O)C)O)O
InChI InChI=1S/C26H36IN2O7P/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)/t18-,22+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid
Synonyms Click here for help
CGP-64213 | CGP64213
Database Links Click here for help
Specialist databases
GPCRdb Ligand CGP 64213
Other databases
ChEMBL Ligand CHEMBL1909010
GtoPdb PubChem SID 135650077
PubChem CID 5311043
Search Google for chemical match using the InChIKey RLYLJDJFHZHCTR-GCJKJVERSA-N
Search Google for chemicals with the same backbone RLYLJDJFHZHCTR
UniChem Compound Search for chemical match using the InChIKey RLYLJDJFHZHCTR-GCJKJVERSA-N
UniChem Connectivity Search for chemical match using the InChIKey RLYLJDJFHZHCTR-GCJKJVERSA-N